0 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [0,0,0,0,0,0|0,0,0]=0 1 B6R0.3 C(C(C(C)C)N)O AK-46643 [0,0,0,0,0,0|2,1,1]=4 2 B6R0.3 C(C(C(O)=O)N)O AK-46543 [0,0,0,0,0,0|0,1,0]=1 3 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.3 C(S)C(N)C(O)=O AK-73021 [0,0,0,0,0,0|0,0,0]=0 5 B6R0.3 CC(C#N)C(O)=O AK544214 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.3 CC(C)C(N)CO AK-62680 [0,0,0,0,0,0|2,1,1]=4 7 B6R0.3 CC(N(CC)C)=O AK149250 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,0,0,0,0,0|1,0,0]=1 11 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.3 COC(C)C(O)=O AK-49797 [0,0,0,0,0,0|3,0,0]=3 15 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [0,0,0,0,0,0|1,1,1]=3 17 B6R0.3 C[C@H](NC)C(O)=O AK134597 [0,0,0,0,0,0|3,0,0]=3 18 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [0,0,0,0,0,0|1,1,1]=3 19 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,0,0,0,0,0|3,0,0]=3 20 B6R0.3 C\C=C(O)\C(O)=O AK149482 [0,0,0,0,0,0|2,0,2]=4 21 B6R0.3 NC(CO)C(O)=O AK-41368 [0,0,0,0,0,0|0,1,0]=1 22 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [0,0,0,0,0,0|1,1,0]=2 23 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [0,0,0,0,0,0|0,0,0]=0 24 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [0,0,0,0,0,0|0,0,0]=0 25 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,0,0,0,0,0|1,0,0]=1 26 B6R0.3 O=C(O)C(C)CBr AK116257 [0,0,0,0,0,0|2,0,0]=2 27 B6R0.3 O=C(O)C(N)CN AK-44800 [0,0,0,0,0,0|1,0,0]=1 28 B6R0.3 O=C(O)C(O)CO AK114312 [0,0,0,0,0,0|1,1,0]=2 29 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,0,0,0,0,0|1,0,0]=1 30 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [0,0,0,0,0,0|0,1,0]=1 31 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [0,0,0,0,0,0|0,0,0]=0 32 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [0,0,0,0,0,0|2,0,0]=2 33 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [0,0,0,0,0,0|1,0,0]=1 34 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [0,0,0,0,0,0|1,0,0]=1 35 B6R0.3 O=C(O)[C@H](N)CS AK175126 [0,0,0,0,0,0|0,0,0]=0 36 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [0,0,0,0,0,0|2,1,1]=4 37 B5R0.1 C#CCC(O)=O AK106962 [1,0,0,0,0,0|1,0,1]=3 38 B5R0.1 C(C#N)C(N)=O AK-73131 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 C(C(=O)O)NC AK-47434 [1,0,0,0,0,0|2,0,0]=3 40 B5R0.1 CC#CC(O)=O AK-49957 [1,0,0,0,0,0|1,0,2]=4 41 B5R0.1 CCCB(O)O AK-47948 [1,0,0,0,0,0|2,0,1]=4 42 B5R0.1 CNCC(N)=O AK-90265 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.1 C[C@@H](O)CCO AK-86774 [1,0,0,0,0,0|1,1,1]=4 44 B5R0.1 NCCC(N)=O AK-26218 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.1 NCCC(O)=O AK-41261 [1,0,0,0,0,0|1,0,0]=2 46 B5R0.1 O=C(N)CSC AK-34209 [1,0,0,0,0,0|3,0,0]=4 47 B5R0.1 O=P(CCN)O AK477259 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.3 C=C[C@H](N)CO AK-78923 [1,0,0,0,0,0|1,1,0]=3 49 B5R0.3 CCC(N)CO AK-57405 [1,0,0,0,0,0|1,0,1]=3 50 B5R0.3 CC[C@@H](O)CO AK110229 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.3 CC[C@H](N)CO AK-86460 [1,0,0,0,0,0|1,0,1]=3 52 B5R0.3 CC[C@H](O)CO AK110230 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.3 O=C[C@H](O)CO AK122382 [1,0,0,0,0,0|1,1,0]=3 54 B5R0.3 OC[C@@H](O)CN AK-35849 [1,0,0,0,0,0|2,0,1]=4 55 B5R0.3 OC[C@H](O)CN AK-36032 [1,0,0,0,0,0|2,0,1]=4 56 B5R0.5 C(C(=O)O)(=O)O AK-40231 [1,0,0,0,0,0|1,1,1]=4 57 B5R0.5 C=C(F)C(O)=O AK107642 [1,0,0,0,0,0|1,0,2]=4 58 B5R0.5 CC(B(O)O)C AK-46096 [1,0,0,0,0,0|2,0,1]=4 59 B5R0.5 CC(C)C(N)=O AK-80490 [1,0,0,0,0,0|2,0,0]=3 60 B5R0.5 CC(O)C([O-])=O AK114515 [1,0,0,0,0,0|1,0,1]=3 61 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,0,0,0,0,0|1,0,0]=2 62 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,0,0,0,0,0|0,0,0]=1 63 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,0,0,0,0,0|1,0,0]=2 64 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,0,0,0,0,0|1,0,1]=3 65 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,0,0,0,0,0|1,0,0]=2 66 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,0,0,0,0,0|0,0,0]=1 67 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,0,0,0,0,0|0,0,0]=1 68 B5R0.5 O=C(O)C(O)=O AK116416 [1,0,0,0,0,0|1,1,1]=4 69 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [1,0,0,0,0,0|2,0,1]=4 70 B7R0.5 C#CCC(N)C(O)=O AK323755 [0,1,0,0,0,0|1,0,0]=2 71 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [0,1,0,0,0,0|1,0,0]=2 72 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [0,1,0,0,0,0|1,0,0]=2 73 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [0,1,0,0,0,0|1,0,0]=2 74 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [0,1,0,0,0,0|1,0,0]=2 75 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [0,1,0,0,0,0|1,0,0]=2 76 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [0,1,0,0,0,0|1,0,0]=2 77 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [0,1,0,0,0,0|1,0,0]=2 78 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,1,0,0,0,0|1,0,0]=2 79 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,1,0,0,0,0|2,0,0]=3 80 B7R0.5 COCC(N)C(O)=O AK-87739 [0,1,0,0,0,0|0,1,0]=2 81 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,1,0,0,0,0|0,1,0]=2 82 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,1,0,0,0,0|0,1,0]=2 83 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,1,0,0,0,0|1,0,0]=2 84 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,1,0,0,0,0|2,0,0]=3 85 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,1,0,0,0,0|1,0,0]=2 86 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,1,0,0,0,0|0,1,0]=2 87 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,1,0,0,0,0|2,0,0]=3 88 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,1,0,0,0,0|0,1,0]=2 89 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,1,0,0,0,0|0,1,0]=2 90 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,1,0,0,0,0|0,1,0]=2 91 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,1,0,0,0,0|0,1,0]=2 92 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,1,0,0,0,0|1,0,0]=2 93 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,1,0,0,0,0|0,0,0]=1 94 B7R0.10 CCC(N)C(OC)=O AK115477 [0,1,0,0,0,0|1,0,0]=2 95 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,1,0,0,0,0|1,0,0]=2 96 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,1,0,0,0,0|1,0,0]=2 97 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,1,0,0,0,0|1,0,0]=2 98 B7R0.10 COC(O)C(=O)OC AK-33946 [0,1,0,0,0,0|3,0,0]=4 99 B7R0.10 N[C@H](CO)C(OC)=O AK-44173 [0,1,0,0,0,0|0,1,0]=2 100 B7R0.10 O=C(OC)C(Br)CO AK142725 [0,1,0,0,0,0|1,1,0]=3 101 B7R0.10 O=C(OC)C(N)CO AK-44174 [0,1,0,0,0,0|0,1,0]=2 102 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [0,1,0,0,0,0|2,0,0]=3 103 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [0,1,0,0,0,0|1,1,0]=3 104 B7R0.10 O=C(OC)[C@@H](N)CO AK-49927 [0,1,0,0,0,0|0,1,0]=2 105 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [0,1,0,0,0,0|1,1,0]=3 106 B7R0.10 O=C(OC)[C@H](N)CS AK155885 [0,1,0,0,0,0|0,0,0]=1 107 B7R0.10 O=C(OC)[C@H](O)CO AK167363 [0,1,0,0,0,0|1,1,0]=3 108 B7R0.10 O[C@H](C(=O)OC)CO AK-39083 [0,1,0,0,0,0|1,1,0]=3 109 B7R0.10 [C@H](N)(CS)C(OC)=O AK-48929 [0,1,0,0,0,0|0,0,0]=1 110 B7R0.13 BrC[C@](C(=O)O)(C)O AK-34422 [0,1,0,0,0,0|2,0,0]=3 111 B7R0.13 C#CC(C)(C)C(O)=O AK114304 [0,1,0,0,0,0|2,0,1]=4 112 B7R0.13 CC(C)(C=C)C(O)=O AK-80488 [0,1,0,0,0,0|2,0,1]=4 113 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [0,1,0,0,0,0|2,0,0]=3 114 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [0,1,0,0,0,0|2,0,0]=3 115 B7R0.13 NCC(C(=O)N)(C)C AK-34692 [0,1,0,0,0,0|3,0,0]=4 116 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [0,1,0,0,0,0|1,0,0]=2 117 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [0,1,0,0,0,0|1,0,0]=2 118 B7R0.13 N[C@](CO)(C)C(O)=O AK-33622 [0,1,0,0,0,0|0,1,0]=2 119 B7R0.13 O=C(O)C(C)(C)CO AK113909 [0,1,0,0,0,0|1,1,0]=3 120 B7R0.15 CCC(CC)C([O-])=O AK161891 [0,1,0,0,0,0|2,0,1]=4 121 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,1,0,0,0,0|2,0,1]=4 122 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,1,0,0,0,0|2,0,0]=3 123 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,1,0,0,0,0|2,0,0]=3 124 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,1,0,0,0,0|1,0,0]=2 125 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,1,0,0,0,0|2,0,0]=3 126 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,1,0,0,0,0|0,1,0]=2 127 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,1,0,0,0,0|3,0,0]=4 128 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,1,0,0,0,0|0,1,0]=2 129 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,1,0,0,0,0|0,1,1]=3 130 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,1,0,0,0,0|0,1,0]=2 131 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,1,0,0,0,0|1,1,0]=3 132 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,1,0,0,0,0|0,1,0]=2 133 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,1,0,0,0,0|2,0,0]=3 134 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,1,0,0,0,0|0,1,0]=2 135 B7R0.16 O=C(C(C(N)=O)N)N AK-48787 [0,1,0,0,0,0|1,1,1]=4 136 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,1,0,0,0,0|2,0,0]=3 137 B7R1.4 CC1CSCC1=O AK104742 [0,0,0,1,0,0|2,0,0]=3 138 B7R1.4 NC1CONC1=O AK-87856 [0,0,0,1,0,0|1,1,0]=3 139 B7R1.4 NN1CCCC1=O AK-78653 [0,0,0,1,0,0|3,0,0]=4 140 B7R1.4 N[C@@H]1CCC[C@H]1O AK-27349 [0,0,0,1,0,0|2,0,1]=4 141 B7R1.4 N[C@@H]1CCC[C@H]1O AK-36104 [0,0,0,1,0,0|2,0,1]=4 142 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [0,0,0,1,0,0|1,0,0]=2 143 B7R1.4 N[C@H]1CCC[C@@H]1O AK-24345 [0,0,0,1,0,0|2,0,1]=4 144 B7R1.4 N[C@H]1CCC[C@H]1O AK-33189 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.4 N[C@H]1CCOC1=O AK-41531 [0,0,0,1,0,0|1,0,0]=2 146 B7R1.4 O=C1C(CCO1)Br AK-35370 [0,0,0,1,0,0|2,0,0]=3 147 B7R1.4 O=C1C(N)CCS1 AK117085 [0,0,0,1,0,0|1,1,0]=3 148 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,0,0,1,0,0|3,0,0]=4 149 B7R1.4 O=C1NCC[C@H]1N AK-43088 [0,0,0,1,0,0|2,0,0]=3 150 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,0,0,1,0,0|3,0,0]=4 151 B7R1.4 O=C1NOC[C@H]1N AK-26256 [0,0,0,1,0,0|1,1,0]=3 152 B7R1.4 O=C1OCCC1N AK543042 [0,0,0,1,0,0|1,0,0]=2 153 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [0,0,0,1,0,0|2,0,0]=3 154 B7R1.4 OC1C(N)CCC1 AK-50447 [0,0,0,1,0,0|2,0,1]=4 155 B7R1.4 OC1CCNC1=O AK-39164 [0,0,0,1,0,0|3,0,0]=4 156 B7R1.4 O[C@@H]1[C@H](N)CCC1 AK-34210 [0,0,0,1,0,0|2,0,1]=4 157 B7R1.4 O[C@H]1COC[C@@H]1N AK129339 [0,0,0,1,0,0|1,1,1]=4 158 B7R1.4 O[C@H]1[C@H](N)CCC1 AK327767 [0,0,0,1,0,0|2,0,1]=4 159 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,0,0,1,0,0|2,0,0]=3 160 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,0,0,1,0,0|2,0,0]=3 161 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,0,0,1,0,0|2,0,0]=3 162 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,0,0,1,0,0|2,0,0]=3 163 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [0,0,0,1,0,0|1,0,0]=2 164 B7R1.18 O=C(C1CCC1)N AK117552 [0,0,0,1,0,0|3,0,0]=4 165 B7R1.18 O=C(C1CNC1)O AK-21934 [0,0,0,1,0,0|2,0,0]=3 166 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [0,0,0,1,0,0|1,0,0]=2 167 B7R1.18 OC(=O)C1CCN1 AK-27256 [0,0,0,1,0,0|1,0,0]=2 168 B7R1.19 O=C(C1(C)CC1)N AK-86702 [0,0,0,1,0,0|3,0,0]=4 169 B7R1.19 O=C(C1(CC1)N)O AK-26748 [0,0,0,1,0,0|1,0,0]=2 170 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [0,0,0,1,0,0|2,0,0]=3 171 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,0,0,0,0,1|1,0,0]=2 172 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,0,0,0,0,1|1,0,0]=2 173 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,0,0,0,0,1|1,0,0]=2 174 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,0,0,0,0,1|0,1,0]=2 175 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,0,0,0,0,1|0,1,0]=2 176 B4R0.1 C(N)C(=O)C AK-42698 [2,0,0,0,0,0|1,0,0]=3 177 B4R0.1 CCB(O)O AK-25979 [2,0,0,0,0,0|1,0,1]=4 178 B4R0.1 CCC(N)=N AK-48186 [2,0,0,0,0,0|2,0,0]=4 179 B4R0.1 C[C@@H](N)CO AK-46726 [2,0,0,0,0,0|0,0,1]=3 180 B4R0.1 C[C@@H](O)CCl AK-73033 [2,0,0,0,0,0|2,0,0]=4 181 B4R0.1 C[C@@H](O)CN AK-76466 [2,0,0,0,0,0|1,0,1]=4 182 B4R0.1 C[C@@H](O)CO AK158454 [2,0,0,0,0,0|1,0,1]=4 183 B4R0.1 C[C@H](N)C#C AK167739 [2,0,0,0,0,0|1,0,1]=4 184 B4R0.1 C[C@H](N)CN AK-51561 [2,0,0,0,0,0|1,0,1]=4 185 B4R0.1 C[C@H](O)CN AK-72977 [2,0,0,0,0,0|1,0,1]=4 186 B4R0.1 C[C@H](O)CO AK111153 [2,0,0,0,0,0|1,0,1]=4 187 B4R0.1 C\C(N)=N\O AK-91616 [2,0,0,0,0,0|1,0,1]=4 188 B4R0.1 NC(=O)CI AK110349 [2,0,0,0,0,0|1,0,1]=4 189 B4R0.1 NC(C)CO AK-46466 [2,0,0,0,0,0|0,0,1]=3 190 B4R0.1 NCC(N)=O AK-41459 [2,0,0,0,0,0|1,0,0]=3 191 B4R0.1 O=C(N)CBr AK-50036 [2,0,0,0,0,0|1,0,1]=4 192 B4R0.1 O=C(O)CN AK-77854 [2,0,0,0,0,0|0,0,0]=2 193 B4R0.1 O=C([O-])CN AK114167 [2,0,0,0,0,0|0,0,1]=3 194 B4R0.1 ONC(C)C AK117015 [2,0,0,0,0,0|2,0,0]=4 195 B4R0.2 C=CCCN AK165308 [2,0,0,0,0,0|2,0,0]=4 196 B4R0.2 OCCCBr AK-77055 [2,0,0,0,0,0|1,0,1]=4 197 B6R0.1 C#CCC(OC)=O AK-93397 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.1 CCCC(NN)=O AK-95909 [1,1,0,0,0,0|2,0,0]=4 199 B6R0.1 O=C(OC)CCBr AK-91613 [1,1,0,0,0,0|1,0,0]=3 200 B6R0.1 O=C(OC)CCN AK-46776 [1,1,0,0,0,0|1,0,0]=3 201 B6R0.1 O=C(OC)CCO AK-83355 [1,1,0,0,0,0|0,1,0]=3 202 B6R0.1 O=C(OC)CNC AK-58375 [1,1,0,0,0,0|2,0,0]=4 203 B6R0.1 O=C(OC)OCC AK397345 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.1 O=C(OCC)CO AK-98662 [1,1,0,0,0,0|2,0,0]=4 205 B6R0.2 C(C(=O)O)N(C)C AK-41194 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [1,1,0,0,0,0|1,0,0]=3 207 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [1,1,0,0,0,0|1,0,0]=3 208 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [1,1,0,0,0,0|0,1,0]=3 209 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [1,1,0,0,0,0|0,1,1]=4 210 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [1,1,0,0,0,0|1,0,0]=3 211 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [1,1,0,0,0,0|1,0,0]=3 212 B6R0.2 OC(=O)CC(O)=O AK-98172 [1,1,0,0,0,0|0,1,1]=4 213 B6R0.4 CC(CCCCl)=O AK-48368 [1,1,0,0,0,0|2,0,0]=4 214 B6R0.4 CC(OCCBr)=O AK165045 [1,1,0,0,0,0|2,0,0]=4 215 B6R0.4 CCCCC([O-])=O AK163205 [1,1,0,0,0,0|1,0,1]=4 216 B6R0.4 NC(OCCC)=O AK116320 [1,1,0,0,0,0|2,0,0]=4 217 B6R0.4 O=C(N)NCCO AK121931 [1,1,0,0,0,0|1,1,0]=4 218 B6R0.4 O=C(O)CCC#N AK-47909 [1,1,0,0,0,0|1,0,0]=3 219 B6R0.4 O=C(O)CCCCl AK113749 [1,1,0,0,0,0|1,0,0]=3 220 B6R0.4 O=C(O)CCCN AK-43987 [1,1,0,0,0,0|1,0,0]=3 221 B6R0.4 O=C(O)CCNC AK155866 [1,1,0,0,0,0|1,0,0]=3 222 B6R0.4 O=C(O)CCOC AK-88477 [1,1,0,0,0,0|0,1,0]=3 223 B6R0.4 OC(=O)CCC#C AK-32594 [1,1,0,0,0,0|1,0,0]=3 224 B6R0.4 OCNCC(=O)[O-] AK-79027 [1,1,0,0,0,0|0,1,1]=4 225 B6R0.5 BrCCP(O)(O)=O AK113299 [1,1,0,0,0,0|2,0,0]=4 226 B6R0.5 NCCP(O)(O)=O AK113300 [1,1,0,0,0,0|2,0,0]=4 227 B6R0.8 BrCC(Br)(Br)C=O AK111112 [1,1,0,0,0,0|2,0,0]=4 228 B6R0.7 CC(C(O)=O)(C)N AK-47379 [1,1,0,0,0,0|0,0,0]=2 229 B6R0.7 CC(C)(Br)C(N)=O AK-65163 [1,1,0,0,0,0|2,0,0]=4 230 B6R0.7 CC(C)(C)C([O-])=O AK160916 [1,1,0,0,0,0|1,0,1]=4 231 B6R0.7 CC(C)(C)C([O-])=O AK311585 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.7 CC(C)(O)C(N)=O AK-57348 [1,1,0,0,0,0|2,0,0]=4 233 B6R0.7 CC(F)(F)C(O)=O AK109307 [1,1,0,0,0,0|1,0,0]=3 234 B6R0.7 O=C(N)C(C)(C)C AK208951 [1,1,0,0,0,0|2,0,0]=4 235 B6R0.7 O=C([O-])C(C)(C)C AK208709 [1,1,0,0,0,0|1,0,1]=4 236 B8R0.2 CC[C@H](C)[C@@H](N)C(O)=O AK-72869 [0,1,0,0,0,1|2,0,0]=4 237 B8R0.2 N[C@@H]([C@@H](C)CC)C(O)=O AK-50075 [0,1,0,0,0,1|2,0,0]=4 238 B8R0.5 C=CC[C@@H](N)CC(O)=O AK111359 [0,1,0,0,0,1|1,0,0]=3 239 B8R0.5 CCC[C@H](N)CC(O)=O AK131282 [0,1,0,0,0,1|1,0,0]=3 240 B8R0.19 CC[C@H](N)CC(OC)=O AK608037 [0,1,0,0,0,1|1,0,0]=3 241 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,1,0,0,0,1|1,0,0]=3 242 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,1,0,0,0,1|1,0,0]=3 243 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,1,0,0,0,1|1,0,0]=3 244 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,1,0,0,0,1|1,0,0]=3 245 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,1,0,0,0,1|1,0,0]=3 246 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,1,0,0,0,1|0,1,0]=3 247 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,1,0,0,0,1|0,1,1]=4 248 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,1,0,0,0,1|0,1,1]=4 249 B8R0.3 C=CCC(N)C(OC)=O AK164017 [0,2,0,0,0,0|1,0,0]=3 250 B8R0.3 CCOC(=O)C(N)CO AK-81620 [0,2,0,0,0,0|0,1,0]=3 251 B8R0.3 CCOC([C@@H](CO)N)=O AK-49218 [0,2,0,0,0,0|0,1,0]=3 252 B8R0.3 CC[C@H](N)C(OCC)=O AK342326 [0,2,0,0,0,0|1,0,0]=3 253 B8R0.3 N[C@@H](CS)C(OCC)=O AK-49182 [0,2,0,0,0,0|0,0,0]=2 254 B8R0.3 O=C(OC)[C@H](N)COC AK174036 [0,2,0,0,0,0|0,1,0]=3 255 B8R0.3 [C@H](N)(CO)C(=O)OCC AK-49623 [0,2,0,0,0,0|0,1,0]=3 256 B8R0.8 CC#CC[C@H](N)C(O)=O AK130681 [0,2,0,0,0,0|1,0,0]=3 257 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [0,2,0,0,0,0|1,0,0]=3 258 B8R0.8 CCCC[C@H](N)C(N)=O AK170163 [0,2,0,0,0,0|2,0,0]=4 259 B8R0.8 NC(CCSC)C(O)=O AK-81252 [0,2,0,0,0,0|0,0,0]=2 260 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [0,2,0,0,0,0|1,0,0]=3 261 B8R0.8 N[C@@H](CCCN)C(O)=O AK-46743 [0,2,0,0,0,0|1,0,0]=3 262 B8R0.8 O=C(O)[C@@H](N)CCCN AK-44096 [0,2,0,0,0,0|1,0,0]=3 263 B8R0.8 O=C(O)[C@@H](N)CCSC AK-73057 [0,2,0,0,0,0|0,0,0]=2 264 B8R0.8 O=C(O)[C@@H](N)CC[Se]C AK-81303 [0,2,0,0,0,0|0,1,0]=3 265 B8R0.8 O=C([O-])C(O)CCSC AK109150 [0,2,0,0,0,0|1,0,1]=4 266 B8R0.12 C=CCC(C)(C)C(O)=O AK-33579 [0,2,0,0,0,0|2,0,0]=4 267 B8R0.12 C=CCC(F)(F)C(O)=O AK115901 [0,2,0,0,0,0|2,0,0]=4 268 B8R0.13 COC(=O)C(C)(C)CN AK-70233 [0,2,0,0,0,0|2,0,0]=4 269 B8R0.13 O=C(OC)C(C)(C)CO AK-54556 [0,2,0,0,0,0|1,1,0]=4 270 B8R0.20 O=C(OC)C(CN)CN AK126755 [0,2,0,0,0,0|1,0,0]=3 271 B8R0.36 CCC(CC)(N)C(O)=O AK-90432 [0,2,0,0,0,0|1,0,0]=3 272 B8R0.36 O=C(O)C(C)(CO)CO AK114663 [0,2,0,0,0,0|1,1,0]=4 273 B8R0.37 C(C(=O)N)(N)(C(C)C)C AK-24703 [0,2,0,0,0,0|2,0,0]=4 274 B8R0.37 CC(C)[C@@](C)(N)C(O)=O AK163535 [0,2,0,0,0,0|1,0,0]=3 275 B8R0.27 CC(C)(C)C(N)C(O)=O AK-46692 [0,2,0,0,0,0|1,0,0]=3 276 B8R0.27 CC(C)(C)[C@H](N)C(N)=O AK164248 [0,2,0,0,0,0|2,0,0]=4 277 B8R0.27 CC(C)(C)[C@H](N)C(O)=O AK-47550 [0,2,0,0,0,0|1,0,0]=3 278 B8R0.27 CC(C)(C)[C@H](O)C(O)=O AK135563 [0,2,0,0,0,0|2,0,0]=4 279 B8R0.27 CC(C)(O)[C@@H](N)C(O)=O AK-34222 [0,2,0,0,0,0|0,1,0]=3 280 B8R0.27 CC(C)(O)[C@H](N)C(O)=O AK-34221 [0,2,0,0,0,0|0,1,0]=3 281 B8R0.27 N[C@H](C(C)(C)C)C(=O)O AK-47336 [0,2,0,0,0,0|1,0,0]=3 282 B8R0.18 CC(C)[C@@H](C(O)=O)NC AK509708 [0,2,0,0,0,0|1,0,0]=3 283 B8R0.18 CC(C)[C@@H](CN)C(O)=O AK119228 [0,2,0,0,0,0|1,0,0]=3 284 B8R0.18 CC(C)[C@@H](NC)C(O)=O AK-89028 [0,2,0,0,0,0|1,0,0]=3 285 B8R0.18 CC(C)[C@H](CN)C(O)=O AK119232 [0,2,0,0,0,0|1,0,0]=3 286 B8R0.18 C[C@@H](O)[C@@H](C(O)=O)NC AK307143 [0,2,0,0,0,0|0,1,0]=3 287 B6R1.2 O=C1CCNC1 AK-46584 [1,0,0,1,0,0|2,0,0]=4 288 B6R1.2 O=C1CCOC1 AK-27035 [1,0,0,1,0,0|1,1,0]=4 289 B6R1.2 O=C1CSCC1 AK-40135 [1,0,0,1,0,0|1,0,0]=3 290 B6R1.2 O=C1NNCC1 AK-46169 [1,0,0,1,0,0|2,0,0]=4 291 B6R1.2 O=C1NOCC1 AK122832 [1,0,0,1,0,0|1,1,0]=4 292 B6R1.2 O=C1OCCN1 AK-94050 [1,0,0,1,0,0|2,0,0]=4 293 B6R1.2 O=C1OCCO1 AK101077 [1,0,0,1,0,0|2,0,0]=4 294 B6R1.5 NC1CC(=O)C1 AK-41683 [1,0,0,1,0,0|2,0,0]=4 295 B6R1.6 OC[C@H]1NCC1 AK-59466 [1,0,0,1,0,0|1,0,1]=4 296 B6R1.7 OCC1(N)CC1 AK-32789 [1,0,0,1,0,0|1,0,1]=4 297 B8R1.1 O=C1OC[C@H](CI)N1 AK131031 [0,0,0,1,0,1|2,0,0]=4 298 B8R1.4 NC1CCNC(C1)=O AK-26117 [0,0,0,1,0,1|2,0,0]=4 299 B8R1.34 O=C(O)CC1CCC1 AK-76669 [0,0,0,1,0,1|2,0,0]=4 300 B8R1.5 NC1CCCCC1=O AK110393 [0,1,0,1,0,0|2,0,0]=4 301 B8R1.5 NC1CCCNC1=O AK-32522 [0,1,0,1,0,0|2,0,0]=4 302 B8R1.5 O=C1NCCCC1N AK-58866 [0,1,0,1,0,0|2,0,0]=4 303 B8R1.5 O=C1NCCC[C@@H]1N AK-34760 [0,1,0,1,0,0|2,0,0]=4 304 B8R1.7 CC(C1SCCN1)=O AK163728 [0,1,0,1,0,0|2,0,0]=4 305 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [0,1,0,1,0,0|2,0,0]=4 306 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [0,1,0,1,0,0|2,0,0]=4 307 B8R1.7 O=C(C1CC=CC1)O AK-36334 [0,1,0,1,0,0|2,0,0]=4 308 B8R1.7 O=C(C1CCCC1)O AK-39169 [0,1,0,1,0,0|2,0,0]=4 309 B8R1.7 O=C(C1COCC1)O AK-44786 [0,1,0,1,0,0|1,1,0]=4 310 B8R1.7 O=C(C1NCCC1)N AK-65799 [0,1,0,1,0,0|2,0,0]=4 311 B8R1.7 O=C(C1NCOC1)O AK118758 [0,1,0,1,0,0|0,1,0]=3 312 B8R1.7 O=C(C1SCCN1)O AK-50392 [0,1,0,1,0,0|1,0,0]=3 313 B8R1.7 O=C(N)[C@H]1NCCC1 AK-46342 [0,1,0,1,0,0|2,0,0]=4 314 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [0,1,0,1,0,0|1,0,0]=3 315 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [0,1,0,1,0,0|1,0,0]=3 316 B8R1.7 O=C([C@H]1COCC1)O AK-30108 [0,1,0,1,0,0|1,1,0]=4 317 B8R1.7 O=C([C@H]1NCC=C1)O AK-77612 [0,1,0,1,0,0|1,0,1]=4 318 B8R1.7 O=C([C@H]1NCSC1)O AK-77692 [0,1,0,1,0,0|0,0,0]=2 319 B8R1.7 O=[C@@]([C@@H]1CNCC1)O AK-74153 [0,1,0,1,0,0|1,0,0]=3 320 B8R1.7 OC(=O)C1CCCN1 AK-54077 [0,1,0,1,0,0|1,0,0]=3 321 B8R1.7 OC(=O)C1CCCO1 AK-60899 [0,1,0,1,0,0|2,0,0]=4 322 B8R1.7 OC(=O)[C@@H]1CCNC1 AK-29667 [0,1,0,1,0,0|1,0,0]=3 323 B8R1.7 OC(=O)[C@H]1CCNC1 AK-73148 [0,1,0,1,0,0|1,0,0]=3 324 B8R1.7 OC(=O)[C@H]1CSCN1 AK-78160 [0,1,0,1,0,0|0,0,0]=2 325 B8R1.7 [C@@H]1(NCC=C1)C(O)=O AK-45899 [0,1,0,1,0,0|1,0,1]=4 326 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,1,0,1,0,0|0,1,0]=3 327 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,1,0,1,0,0|1,1,0]=4 328 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,1,0,1,0,0|2,0,0]=4 329 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,1,0,1,0,0|2,0,0]=4 330 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,1,0,1,0,0|1,1,0]=4 331 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,1,0,1,0,0|1,1,0]=4 332 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,1,0,1,0,0|1,1,0]=4 333 B8R1.54 O=C(O)[C@@H](N)C1CC1 AK-44348 [0,1,0,1,0,0|1,0,0]=3 334 B8R1.78 NC1(CCC1)C(=O)O AK-40099 [0,1,0,1,0,0|1,0,0]=3 335 B8R1.78 O=C(C1(C)CCC1)O AK-78655 [0,1,0,1,0,0|2,0,0]=4 336 B8R1.78 O=C(C1(C)COC1)O AK-57023 [0,1,0,1,0,0|1,1,0]=4 337 B8R1.38 N1CC(C1)C(=O)OC AK-38972 [0,1,0,1,0,0|2,0,0]=4 338 B8R1.38 O=C(C1NCC1)OC AK-83806 [0,1,0,1,0,0|1,0,0]=3 339 B8R1.39 COC(=O)C1(O)CC1 AK-40246 [0,1,0,1,0,0|2,0,0]=4 340 B8R1.39 O=C(C1(Br)CC1)OC AK-67722 [0,1,0,1,0,0|2,0,0]=4 341 B8R1.39 O=C(C1(N)CC1)OC AK-30458 [0,1,0,1,0,0|1,0,0]=3 342 B8R1.39 O=C(C1(N)CC1)OC AK-32434 [0,1,0,1,0,0|1,0,0]=3 343 B8R1.50 O=C1OC[C@@H](O)[C@H]1O AK158528 [0,1,0,1,0,0|1,1,0]=4 344 B8R1.63 OC(=O)C1(CC1)C#N AK-35875 [0,1,0,1,0,0|1,0,1]=4 345 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,1,0,1,0,0|2,0,0]=4 346 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,1,0,1,0,0|2,0,0]=4